2-(4-Iodophenoxy)acetic acid

Introduction

CAS No. :	1878-94-0	MDL No. :	MFCD00014359
Formula :	C8H7IO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKORKXFKXYYHAQ-UHFFFAOYSA-N
M.W :	278.04	Pubchem ID :	74658
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.23
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.103 mg/ml ; 0.000371 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.133 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.38 mg/ml ; 0.00137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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